CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198744 (2541670)

Formula C₂₀H₁₉N₃O₃S

MW 381.45

InChIKey WOHPCHVCSGQOOS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.6655

PSA 96.54

MR 103.8

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.38113

PM7_Total_Energy_ev -4333.90004

PM7_Electronic_Energy_ev -34218.63104

PM7_Dipole_Debye 7.32351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 377.92

PM7_COSMO_Volue_cubic_ang 447.96

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.962396891692238

OPENEYE_Name 3-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide

SMILES c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)NCc3cccnc3

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)NCc1cccnc1

InChI 1/C20H19N3O3S/c1-15-7-9-19(10-8-15)27(25,26)23-18-6-2-5-17(12-18)20(24)22-14-16-4-3-11-21-13-16/h2-13,23H,14H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O3S/c1-15-7-9-19(10-8-15)27(25,26)23-18-6-2-5-17(12-18)20(24)22-14-16-4-3-11-21-13-16/h2-13,23H,14H2,1H3,(H,22,24)

AuxInfo 1/1/N:19,1,2,4,3,7,5,6,8,9,11,10,12,20,14,15,13,16,17,18,21,23,22,24,25,26,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;s2;;s3d10;s5d6;s4d12;d7s10;s8d9;s13;s14;s15;d11s12;s16;s18s20;d18;;;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s22;s23;/rC:4.9882,2.8678,0;-.8675,.4975,0;4.9824,1.8678,0;;.874,7.2728,0;2.609,7.2678,0;4.1192,3.3729,0;.8711,6.2677,0;2.6061,6.2626,0;3.2473,1.8729,0;-.8675,1.5027,0;.8675,1.5027,0;4.1164,1.3678,0;1.7429,7.7678,0;.8675,.4975,0;3.2443,2.8781,0;1.7371,5.7574,0;4.1138,-.3822,0;1.7458,8.7678,0;2.3818,-.3797,0;0,2.0104,0;1.7313,3.7574,0;3.2471,-.881,0;4.9791,-.8835,0;.7342,4.7603,0;2.7342,4.7545,0;1.7342,4.7574,0;5.4223,3.1159,0;-1.3001,.2469,0;5.4147,1.6165,0;0,-.5,0;.4421,7.5247,0;3.0423,7.5172,0;4.1221,3.8729,0;.4366,6.0202,0;3.0391,6.0126,0;2.8143,1.6229,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2458,8.7664,0;1.2458,8.7693,0;1.7473,9.2678,0;2.6324,.053,0;2.1311,-.8123,0;1.2975,3.5087,0;3.2463,-1.381,0;

Duplicates CHEMBL5198744

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.sdf

Formula	C₂₀H₁₉N₃O₃S
MW	381.45
InChIKey	WOHPCHVCSGQOOS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.6655
PSA	96.54
MR	103.8
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.38113
PM7_Total_Energy_ev	-4333.90004
PM7_Electronic_Energy_ev	-34218.63104
PM7_Dipole_Debye	7.32351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	377.92
PM7_COSMO_Volue_cubic_ang	447.96
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.962396891692238
OPENEYE_Name	3-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide
SMILES	c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)NCc3cccnc3
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)NCc1cccnc1
InChI	1/C20H19N3O3S/c1-15-7-9-19(10-8-15)27(25,26)23-18-6-2-5-17(12-18)20(24)22-14-16-4-3-11-21-13-16/h2-13,23H,14H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O3S/c1-15-7-9-19(10-8-15)27(25,26)23-18-6-2-5-17(12-18)20(24)22-14-16-4-3-11-21-13-16/h2-13,23H,14H2,1H3,(H,22,24)
AuxInfo	1/1/N:19,1,2,4,3,7,5,6,8,9,11,10,12,20,14,15,13,16,17,18,21,23,22,24,25,26,27/E:(7,8)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;s2;;s3d10;s5d6;s4d12;d7s10;s8d9;s13;s14;s15;d11s12;s16;s18s20;d18;;;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s22;s23;/rC:4.9882,2.8678,0;-.8675,.4975,0;4.9824,1.8678,0;;.874,7.2728,0;2.609,7.2678,0;4.1192,3.3729,0;.8711,6.2677,0;2.6061,6.2626,0;3.2473,1.8729,0;-.8675,1.5027,0;.8675,1.5027,0;4.1164,1.3678,0;1.7429,7.7678,0;.8675,.4975,0;3.2443,2.8781,0;1.7371,5.7574,0;4.1138,-.3822,0;1.7458,8.7678,0;2.3818,-.3797,0;0,2.0104,0;1.7313,3.7574,0;3.2471,-.881,0;4.9791,-.8835,0;.7342,4.7603,0;2.7342,4.7545,0;1.7342,4.7574,0;5.4223,3.1159,0;-1.3001,.2469,0;5.4147,1.6165,0;0,-.5,0;.4421,7.5247,0;3.0423,7.5172,0;4.1221,3.8729,0;.4366,6.0202,0;3.0391,6.0126,0;2.8143,1.6229,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2458,8.7664,0;1.2458,8.7693,0;1.7473,9.2678,0;2.6324,.053,0;2.1311,-.8123,0;1.2975,3.5087,0;3.2463,-1.381,0;
Duplicates	CHEMBL5198744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198744.sdf